2-[4-[3-[(4-aminophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid

C23H23N5O5 — CID 14016339

IUPAC2-[4-[3-[(4-aminophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2n(Cc2ccc(N)cc2)c1=O
InChIInChI=1S/C23H23N5O5/c1-2-11-27-22(31)19-21(28(23(27)32)12-14-3-7-16(24)8-4-14)26-20(25-19)15-5-9-17(10-6-15)33-13-18(29)30/h3-10H,2,11-13,24H2,1H3,(H,25,26)(H,29,30)
InChIKeyJQFZHFFIHFBVEI-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.06
Rot. Bonds8

About 2-[4-[3-[(4-aminophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid

2-[4-[3-[(4-aminophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid (PubChem CID 14016339) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is 2-[4-[3-[(4-aminophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[(4-aminophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid
PubChem CID14016339
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Name2-[4-[3-[(4-aminophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2n(Cc2ccc(N)cc2)c1=O
InChIInChI=1S/C23H23N5O5/c1-2-11-27-22(31)19-21(28(23(27)32)12-14-3-7-16(24)8-4-14)26-20(25-19)15-5-9-17(10-6-15)33-13-18(29)30/h3-10H,2,11-13,24H2,1H3,(H,25,26)(H,29,30)
InChIKeyJQFZHFFIHFBVEI-UHFFFAOYSA-N
XLogP2.06
TPSA145.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(4-aminophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[(4-aminophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid (CID 14016339) is 2-[4-[3-[(4-aminophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[(4-aminophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[(4-aminophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2n(Cc2ccc(N)cc2)c1=O.
What is the InChIKey of 2-[4-[3-[(4-aminophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid?
The InChIKey is JQFZHFFIHFBVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-2-11-27-22(31)19-21(28(23(27)32)12-14-3-7-16(24)8-4-14)26-20(25-19)15-5-9-17(10-6-15)33-13-18(29)30/h3-10H,2,11-13,24H2,1H3,(H,25,26)(H,29,30).
What are the key properties of 2-[4-[3-[(4-aminophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid?
2-[4-[3-[(4-aminophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid has a molecular weight of 449.47 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(4-aminophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid is sourced from PubChem (CID 14016339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).